(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide

C14H23N3O3 — CID 61159100

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
SMILESCC(CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)N(C)C
InChIInChI=1S/C14H23N3O3/c1-9(17(2)3)8-16-14(20)11(15)6-10-4-5-12(18)13(19)7-10/h4-5,7,9,11,18-19H,6,8,15H2,1-3H3,(H,16,20)/t9?,11-/m0/s1
InChIKeyOFFZCSQFMVVQIL-UMJHXOGRSA-N
MW281.36 g/mol
LogP0.03
Rot. Bonds6

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide (PubChem CID 61159100) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
PubChem CID61159100
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
SMILESCC(CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)N(C)C
InChIInChI=1S/C14H23N3O3/c1-9(17(2)3)8-16-14(20)11(15)6-10-4-5-12(18)13(19)7-10/h4-5,7,9,11,18-19H,6,8,15H2,1-3H3,(H,16,20)/t9?,11-/m0/s1
InChIKeyOFFZCSQFMVVQIL-UMJHXOGRSA-N
XLogP0.03
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
CID 175932180
CID 175932180
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-methoxy-2-methylpropyl)propanamide
CID 104761351
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-ethylpentan-2-yl)propanamide
CID 63842842
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide (CID 61159100) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide is CC(CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)N(C)C.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide?
The InChIKey is OFFZCSQFMVVQIL-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(17(2)3)8-16-14(20)11(15)6-10-4-5-12(18)13(19)7-10/h4-5,7,9,11,18-19H,6,8,15H2,1-3H3,(H,16,20)/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide has a molecular weight of 281.36 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 61159100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).